5-Fluoro-2-nitrotoluene
Basic information
- CAS
446-33-3- Standard SMILES
Cc1cc(F)ccc1[N+](=O)[O-]- InChIKey
JHFOWEGCZWLHNW-UHFFFAOYSA-N- Molecular formula
- C7H6FNO2
- Average molar mass
- 155.13 g/mol
- Monoisotopic mass
- 155.03825665
Names & identifiers
- Preferred name
- 5-Fluoro-2-nitrotoluene
- IUPAC
- 4-fluoro-2-methyl-1-nitrobenzene
- English name
- 5-Fluoro-2-nitrotoluene
- Molecular formula
- C7H6FNO2
- Molecular weight
- 155.13
Names & synonyms
5-Fluoro-2-nitrotoluene446-33-34-Fluoro-2-methyl-1-nitrobenzeneBenzene, 4-fluoro-2-methyl-1-nitro-EINECS 207-164-4NSC 10334AI3-52230JHFOWEGCZWLHNW-UHFFFAOYSA-DTXSID80196238RefChem:535850DTXCID90118729207-164-4
Show more names
uoro-2-nitrotouoro-2-nitrotoLFluoro-2-nitrotoluFluoronitrotoluene55-Fluoro-2-nitrotolu5-Fluoro-2-nitrotoulene
InChI=1/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H33-Fluoro-6-nitrotoluene2-nitro-5-fluoro toluene4-Fluoro-2-methylnitrobenzene2-nitro-5-fluorotolueneToluene, 5-fluoro-2-nitro-4-fluoro-2-methyl-1-nitro-benzene2-Methyl-4-fluoronitrobenzene
Database identifiers
- CAS
446-33-3- PubChem CID
- 94956
- DTXSID
DTXSID80196238- UNII
- DL37KMH6YZ
- EC Number
- 207-164-4
- Nikkaji
- J52C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 45.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 157
Physicochemical properties
- Melting point
- 23 °C · 23 °C
- Boiling point
- 98 °C/10 · 98 °C/10 mmHg
- Density
- 1.272 g/mL · 1.272 g/mL at 25 °C (lit.)
- refractive index
- 1.53 · 1.53
- Flash point
- 87 °C · 87 °C
- storage temp.
- Sealed in dry,Room Temperature
- form
- powder to lump to clear liquid
- Specific Gravity
- 1.272 · 1.272
- color
- White or Colorless to Yellow
- BRN
- 2046652 · 2046652
- InChI
- InChI=1S/C7H6FNO2/c1-5-4-6(8)2-3-7(5)9(10)11/h2-4H,1H3
- InChIKey
- JHFOWEGCZWLHNW-UHFFFAOYSA-N
- SMILES
- C1([N+]([O-])=O)=CC=C(F)C=C1C
- CAS DataBase Reference
- 446 · 446-33-3(CAS DataBase Reference)
- FDA UNII
- 37 KMH6YZ · DL37KMH6YZ
- NIST Chemistry Reference
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (94%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (94%)
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- ridadr
- UN 2811
- hs_code
- 2904990090
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS06
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-36-45-37-28A
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
Chemistry & industry
Applications
Uses5-Fluoro-2-nitrotoluene can be used to synthesize 5-fluoro-2-nitrobenzaldehyde. The resulting substance can be used as an intermediate in pharmaceutical chemistry and organic synthesis to prepare herbicides, plant growth regulators, etc.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
165 records
Compound notes
Loading…